(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide

C29H37F2N3O5 — CID 5278978

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2c(C)ccc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C29H37F2N3O5/c1-6-14-32-26(38)24-28(4,5)29(30,31)16-34(24)27(39)23(36)20(15-19-10-8-7-9-11-19)33-25(37)22-17(2)12-13-21(35)18(22)3/h7-13,20,23-24,35-36H,6,14-16H2,1-5H3,(H,32,38)(H,33,37)/t20-,23-,24+/m0/s1
InChIKeyRWDCVQWGADNGNH-NKKJXINNSA-N
MW545.63 g/mol
LogP3.11
Rot. Bonds9

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide (PubChem CID 5278978) has the molecular formula C29H37F2N3O5 and a molecular weight of 545.63 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide
PubChem CID5278978
Molecular FormulaC29H37F2N3O5
Molecular Weight545.63 g/mol
Exact Mass545.27
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2c(C)ccc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C29H37F2N3O5/c1-6-14-32-26(38)24-28(4,5)29(30,31)16-34(24)27(39)23(36)20(15-19-10-8-7-9-11-19)33-25(37)22-17(2)12-13-21(35)18(22)3/h7-13,20,23-24,35-36H,6,14-16H2,1-5H3,(H,32,38)(H,33,37)/t20-,23-,24+/m0/s1
InChIKeyRWDCVQWGADNGNH-NKKJXINNSA-N
XLogP3.11
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide (CID 5278978) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide is CCCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2c(C)ccc(O)c2C)CC(F)(F)C1(C)C.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide?
The InChIKey is RWDCVQWGADNGNH-NKKJXINNSA-N. The full InChI is InChI=1S/C29H37F2N3O5/c1-6-14-32-26(38)24-28(4,5)29(30,31)16-34(24)27(39)23(36)20(15-19-10-8-7-9-11-19)33-25(37)22-17(2)12-13-21(35)18(22)3/h7-13,20,23-24,35-36H,6,14-16H2,1-5H3,(H,32,38)(H,33,37)/t20-,23-,24+/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5278978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).